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K3(Sc0.875Nb0.125)Nb2O9H1.75: a new scandium niobate with a unique cage structure

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 5 2009
Matthew Mann
Potassium scandium niobate hydroxide, K3(Sc0.875Nb0.125)Nb2O9H1.75, is a new scandium niobate with a unique cage structure. The structure contains two non-equivalent K+ sites (3m and m2 site symmetry), one disordered Sc3+/Nb5+ site (m site symmetry), one Nb5+ site (3m site symmetry), two O2, sites (m and mm2 site symmetry) and one H+ site (m site symmetry). Both scandium and niobium have octahedral environments, which combine to form cages around potassium. One K atom lies in a cube-like cage built of seven octahedra, while the other K atom is encapsulated by an eight-membered trigonal face-bicapped prism. The cages form sheets that extend along the ab plane. [source]

Two isomorphous cobalt(II) complexes: poly[[diaqua-,-2,5-dicarboxybenzene-1,4-dicarboxylato-,-1,2-di-4-pyridylethene-cobalt(II)] 1,2-di-4-pyridylethene solvate] and the 1,2-di-4-pyridylethane analogue

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 1 2009
Ana María Atria
The two isomorphous title structures, formulated as {[Co(C10H4O8)(C12H10N2)(H2O)2]·C12H10N2}n, (I), and {[Co(C10H4O8)(C12H12N2)(H2O)2]·C12H12N2}n, (II), respectively, are reported. They crystallize in the space group P with only one formula unit in the asymmetric unit, so that the organic ligands lie about inversion centres and the Co atom lies on an inversion centre. The Co atoms are octahedrally coordinated by a carboxylate O atom from 2,5-dicarboxybenzene-1,4-dicarboxylate (H2btc), one N atom from 1,2-di-4-pyridylethene (L) in (I) or from 1,2-di-4-pyridylethane (L) in (II), and one coordinated water molecule, plus their inversion-related species. This particular coordination results in a two-dimensional array, with an elemental unit in the shape of a parallelogram having the CoII cations at the corners, linked in one direction by L bridges and in the opposite direction by H2btc groups. The L solvent molecules act as pillars between parallel planes, linking them by strong hydrogen bonds where the H atoms lie midway between the formal donor/acceptor atoms in a `shared' mode. Comparison is made with structures presenting the same structural motif, strongly suggesting that the two-dimensional arrangement reported here might be a very stable robust building block for molecular engineering purposes. [source]

[{Cp2(tBuSe)Nb}2E] (E = O and Se) with bridging oxide or selenide ligands

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2008
Andrew L. Hector
The title compounds, ,-oxido-bis[(tert -butylselenolato)bis(,5 -cyclopentadienyl)niobium(IV)] toluene solvate, [Nb2(C5H5)4(C4H9Se)2O]·C7H8, and ,-selenido-bis[(tert -butylselenolato)bis(,5 -cyclopentadienyl)niobium(IV)], [Nb2(C5H5)4(C4H9Se)2Se], consist of niobium(IV) centres each bonded to two ,5 -coordinated cyclopentadienyl groups and one tert -butylselenolate ligand and are the first organometallic niobium selenolates to be structurally characterized. A bridging oxide or selenide completes the niobium coordination spheres of the discrete dinuclear molecules. In the oxide, the O atom lies on an inversion centre, resulting in a linear Nb,O,Nb linkage, whereas the selenide has a bent bridging group [Nb,Se,Nb = 139.76,(2)°]. The difference is attributable to strong , bonding in the oxide case, although the effects on the Nb,C and Nb,SetBu bond lengths are small. [source]

Ba3Li2V2O7Cl4, a new vanadate with a channel structure

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 4 2008
Thomas Reeswinkel
The tribarium dilithium divanadate tetrachloride Ba3Li2V2O7Cl4 is a new vanadate with a channel structure and the first known vanadate containing both Ba and Li atoms. The structure contains four non-equivalent Ba2+ sites (two with m and two with 2/m site symmetry), two Li+ sites, two nonmagnetic V5+ sites, five O2, sites (three with m site symmetry) and four Cl, sites (m site symmetry). One type of Li atom lies in LiO4 tetrahedra (m site symmetry) and shares corners with VO4 tetrahedra to form eight-tetrahedron Li3V5O24 rings and six-tetrahedron Li2V4O18 rings; these rings are linked within porous layers parallel to the ab plane and contain Ba2+ and Cl, ions. The other Li atoms are located on inversion centres and form isolated chains of face-sharing LiCl6 octahedra. [source]

catena -Poly[bis(ethane-1,2-diammonium) [manganese(II)-di-,-phosphato-,4O:O,]]: a one-dimensional manganese phosphate

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2007
Fabrice O. M. Gaslain
The title compound, {(C2H10N2)2[Mn(PO4)2]}n, contains anionic square-twisted chains of formula [Mn(PO4)2]4, constructed from corner-sharing four-membered rings of alternating MnO4 and PO4 units. The Mn and P atoms have distorted tetrahedral coordination and the Mn atom lies on a twofold axis. The linear manganese,phosphate chains are held together by hydrogen-bonding interactions involving the framework O atoms and the H atoms of the ethane-1,2-diammonium cations, which lie in the interchain spaces. [source]

A new pillared lithium bismuth phosphate, LiBi7.37P3O19, with elliptical channels

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2007
Nachiappan Arumugam
The structure of a new lithium bismuth phosphate, LiBi7.37P3O19, consists of infinite OBi4 edge-sharing tetrahedral chains in the ac plane, which form Bi2O2 layers parallel to the b axis. They are sandwiched between PO4 tetrahedral and Bi polyhedral layers. The PO4,Bi,PO4 layers are bridged by columns formed by one Bi polyhedron flanked on each side by LiO4 tetrahedra. This bridging Bi atom lies on a twofold axis, special position 4e of the C2/c space group. This arrangement creates pillared open elliptical channels parallel to [010]. [source]

Centrosymmetric aliovalent KTP isomorphs KMIII0.5Nb0.5OPO4 (M = Cr and Fe)

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 11 2006
Artem A. Babaryk
Aliovalent KTP isomorphic compounds potassium chromium niobium oxide phosphate, KCr0.5Nb0.5OPO4, and potassium iron niobium oxide phosphate, KFe0.5Nb0.5OPO4, exhibit structures that differ from that of the non-centrosymmetric KTiOPO4. There are two crystallographically independent octa­hedral sites, M1 and M2, statistically occupied by Nb and Cr (or Fe) atoms. The M1O6 and M2O6 octa­hedra are connected alternately to form a chain with a cis,trans arrangement. The Nb atoms prefer the M2 sites arranged in a cis -like configuration. Each PO4 tetra­hedon has the P atom on a twofold axis. Site-splitting at the K-atom position is observed in both compounds. In the isomorphous structures, one Nb atom lies on an inversion centre and the other on a twofold axis. Similarly with the pairs of Fe/Cr sites, one is on an inversion centre and the other on a twofold axis. [source]

Poly­[manganese(II)-,2 -benzidine-,2N:N,-,3 -bi­phenyl-2,2,-di­carboxylato-,4O:O,,O,,:O,,,]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2004
Min Jiang
The title compound, [Mn(C14H8O4)(C12H12N2)]n, with a novel three-dimensional framework, has been prepared by a hydro­thermal reaction at 433,K. Each Mn atom lies on a twofold axis in a slightly distorted octahedral geometry, coordinated by two N atoms from two benzidine ligands and four O atoms from three symmetry-related biphenyl-2,2,-dicarboxylate (bpdc) ligands. The benzidine ligands lie about inversion centres and the bpdc ligands about twofold axes. Each bpdc ligand is bonded to three Mn ions to form a continuous chain of metal ions. The bpdc ligands are accommodated in a series of distorted holes resembling hexagonal prisms. [source]

Lithium and beryllium hypophosphites

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 8 2004
Dmitry Yu.
The structures of monoclinic (C2/m) lithium di­hydrogenphosphate, LiH2PO2, and tetragonal (P41212) beryllium bis(di­hydrogenphosphate), Be(H2PO2)2, have been determined by single-crystal X-ray diffraction. The structures consist of layers of hypophosphite anions and metal cations in tetrahedral coordination by O atoms. Within the layers, the anions bridge four Li+ and two Be2+ cations, respectively. In LiH2PO2, the Li atom lies on a twofold axis and the H2PO2, anion has the PO2 atoms on a mirror plane. In Be(H2PO2)2, the Be atom lies on a twofold axis and the H2PO2, anion is in a general position. [source]

Poly­[iron(II)-di-,-imidazole-4,5-di­carboxyl­ato-,3N3,O4:O5]

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2004
Ying Xu
In the title compound, [Fe(C5H3N2O4)2]n, each Fe atom lies on a centre of symmetry, in an octahedral coordination environment consisting of two chelate rings [Fe,N = 2.154,(3),Ĺ and Fe,O = 2.180,(3),Ĺ] and two carboxyl­ate O atoms [Fe,O = 2.111,(2),Ĺ] from imidazole-4,5-di­carboxyl­ate ligands. Extensive hydrogen-bonding interactions exist between layers constructed of Fe4 squares, forming tunnels along the a axis with large voids. [source]

5- n -Butylpyridine-2-carboxylate,copper(II) and ,iron(III) complexes

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 10 2002
Yoshio Wada
In trans -bis(5- n -butyl­pyridine-2-carboxyl­ato-,2N,O)­bis­(methanol-,O)copper(II), [Cu(C10H12NO2)2(CH4O)2], the Cu atom lies on a centre of symmetry and has a distorted octahedral coordination. The Cu,O(methanol) bond length in the axial direction is 2.596,(3),Ĺ, which is much longer than the Cu,­O(carboxylate) and Cu,N distances in the equatorial plane [1.952,(2) and 1.977,(2),Ĺ, respectively]. In mer -tris(5- n -bu­tyl­pyridine-2-carboxyl­ato-,2N,O)­iron(III), [Fe(C10H12NO2)3], the Fe atom also has a distorted octahedral geometry, with Fe,O and Fe,N bond-length ranges of 1.949,(4),1.970,(4) and 2.116,(5),2.161,(5),Ĺ, respectively. Both crystals are stabilized by stacking interactions of the 5- n -butyl­pyridine-2-carboxyl­ate ligand, although hydrogen bonds also contribute to the stabilization of the copper(II) complex. [source]

Crystal Structures and Characterizations of Bis (pyrrolidinedithiocarbamato) Cu(II) and Zn(II) Complexes

CHINESE JOURNAL OF CHEMISTRY, Issue 1 2003
Jian Fang-Fang
Abstract The structures of [Cu (S2CN (CH2)4)2] (1) and [Zn2(S2CN-(CH2)4)4] (2) have been determined by X-ray crystallography analysis. They are all isomorphous and triclinic, space group of P1,, with Z = 1. The lattice parameters of compound 1 is: a = 0.63483(2) nm, b = 0.74972(3) nm, c=0.78390(1) mn, , = 75.912(2)°, , = 78.634(2)° and , = 86.845(2)°; compound 2: a = 0.78707(6) nm, b=0.79823(6) nm, c = 1.23246(9) nm, , = 74.813(2)°, , = 73.048(2)° and , = 88.036(2)°. The copper atom is located on a crystallographic inversion center and zinc atom lies across centers of symmetry. The Cu(II) ion has a square-planar geometry while Zn(II) has a distorted tetrahedral geometry. The thermal gravity (TG) data indicate that no structural transitions in the two compounds were abserved and the decomposition products can adsorb gas. Also they all have a high thermal stability. [source]

Rubidium dimolybdate, Rb2Mo2O7, and caesium dimolybdate, Cs2Mo2O7

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 7 2006
Zoya A. Solodovnikova
The crystal structures of dirubidium hepta­oxodimolybdate, Rb2Mo2O7, and dicaesium hepta­oxodimolybdate, Cs2Mo2O7, in the space groups Ama2 and P21/c, respectively, have been determined for the first time by single-crystal X-ray diffraction. The structures represent two novel structure types of monovalent ion dimolybdates, A2Mo2O7 (A = alkaline elements, NH4, Ag or Tl). In the structure of Rb2Mo2O7, Mo atoms are on a twofold axis, on a mirror plane and in a general position. One of the Rb atoms lies on a twofold axis, while three others are on mirror planes. Two O atoms attached to the Mo atom on a mirror plane are located on the same plane. Rubidium dimolybdate contains a new kind of infinite Mo,O chain formed from linked MoO4 tetra­hedra and MoO6 octa­hedra alternating along the a axis, with two terminal MoO4 tetra­hedra sharing corners with each octa­hedron. The chains stack in the [001] direction to form channels of an approximately square section filled by ten-coordinate Rb ions. Seven- and eight-coordinate Rb atoms are located between chains connected by a c translation. In the structure of Cs2Mo2O7, all atoms are in general positions. The MoO6 octa­hedra share opposite corners to form separate infinite chains running along the c axis and strengthened by bridging MoO4 tetra­hedra. The same Mo,O polyhedral chain occurs in the structure of Na2Mo2O7. Eight- to eleven-coordinate Cs atoms fill the space between the chains. The atomic arrangement of caesium dimolybdate has an ortho­rhom­bic pseudosymmetry that suggests a possible phase transition P21/c,Pbca at elevated temperatures. [source]

Tetraaqua-1,4O -bis(,-caprolactam-1,O)-,-cyano-1:2,2N:C -pentacyano-2,5C -iron(III)yttrium(III), a novel cyano-bridged dinuclear complex

ACTA CRYSTALLOGRAPHICA SECTION C, Issue 9 2002
Yi He
Using caprolactam as a ligand, the novel title cyano-bridged yttrium(III),ferricyanide complex, [Y(caprolactam)2(H2O)4Fe(CN)6] or [FeY(CN)6(C6H11NO)2(H2O)4], has been synthesized and structurally characterized. The Y atom is seven-coordinate and has approximately pentagonal,bipyramidal stereochemistry, with water mol­ecules occupying apical positions. Of the five ligands in equatorial positions, one is the N -bound bridging cyano group, and flanking this are two O -­bound caprolactam moieties, which are markedly inclined towards the bridged ferricyanide moiety such that they partially envelop it. Water mol­ecules occupy the remaining two equatorial positions. The Y,N,C,Fe,C,N sequence of atoms lies on a crystallographic twofold axis and is therefore perfectly linear, which has not been observed previously in cyano-bridged bimetallic complexes. [source]